N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C25H31N3O2S — CID 134022129

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C25H31N3O2S/c1-5-28(6-2)16-21-12-8-7-11-20(21)15-26-25(29)22-13-9-10-14-24(22)31-17-23-18(3)27-30-19(23)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,29)
InChIKeyZSYKCGWNKJIKRG-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.36
Rot. Bonds10

About N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 134022129) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID134022129
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C25H31N3O2S/c1-5-28(6-2)16-21-12-8-7-11-20(21)15-26-25(29)22-13-9-10-14-24(22)31-17-23-18(3)27-30-19(23)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,29)
InChIKeyZSYKCGWNKJIKRG-UHFFFAOYSA-N
XLogP5.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9074011
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55806159
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 78866804
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
N-[4-(2-amino-2-oxoethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 31861495
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 47005068

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 134022129) is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is CCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCc1c(C)noc1C.
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is ZSYKCGWNKJIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-28(6-2)16-21-12-8-7-11-20(21)15-26-25(29)22-13-9-10-14-24(22)31-17-23-18(3)27-30-19(23)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,29).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 437.61 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 134022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).